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	hartrees
Energy at 0K	-188.540526
Energy at 298.15K	-188.543665
HF Energy	-188.246850
Nuclear repulsion energy	99.215732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3700	44.42
2	A'	3398	3398	0.79
3	A'	3330	3330	0.14
4	A'	2108	2108	45.36
5	A'	1647	1647	6.12
6	A'	1585	1585	15.58
7	A'	1439	1439	2.12
8	A'	1212	1212	6.93
9	A'	1000	1000	25.53
10	A'	950	950	8.39
11	A'	606	606	7.22
12	A'	199	199	0.67
13	A"	3451	3451	0.23
14	A"	1113	1113	0.25
15	A"	932	932	7.13
16	A"	602	602	0.66
17	A"	401	401	64.99
18	A"	263	263	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.471	0.000
C2	0.000	0.667	0.000
C3	-0.714	1.792	0.000
O4	0.149	-1.802	0.000
H5	1.812	-0.491	0.000
H6	-1.029	2.293	0.939
H7	-1.029	2.293	-0.939
H8	-0.861	-1.611	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3359	2.6683	1.4407	1.1118	3.3926	3.3926	1.9329
C2	1.3359		1.3325	2.4735	2.1499	2.1411	2.1411	2.4351
C3	2.6683	1.3325		3.6961	3.4044	1.1100	1.1100	3.4058
O4	1.4407	2.4735	3.6961		2.1174	4.3633	4.3633	1.0281
H5	1.1118	2.1499	3.4044	2.1174		4.0866	4.0866	2.8978
H6	3.3926	2.1411	1.1100	4.3633	4.0866		1.8782	4.0185
H7	3.3926	2.1411	1.1100	4.3633	4.0866	1.8782		4.0185
H8	1.9329	2.4351	3.4058	1.0281	2.8978	4.0185	4.0185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.185	C1	O4	H8	101.762
C2	C1	O4	125.919	C2	C1	H5	122.624
C2	C3	H6	122.214	C2	C3	H7	122.214
O4	C1	H5	111.457	H6	C3	H7	115.571

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: CCD/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.020
2	C	-0.040
3	C	-0.135
4	O	-0.242
5	H	0.079
6	H	0.070
7	H	0.070
8	H	0.179

<r²>	90.404
(<r²>)^1/2	9.508

All results from a given calculation for C3H4O (allenol)

using model chemistry: CCD/STO-3G

States and conformations

All results from a given calculation for C₃H₄O (allenol)